N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide

C24H19N3O6S2 — CID 4190272

About N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide

N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 4190272) has the molecular formula C24H19N3O6S2 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide
• PubChem CID: 4190272
• Molecular Formula: C24H19N3O6S2
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.07
• IUPAC Name: N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide
• SMILES: COCCn1/c(=N\C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C24H19N3O6S2/c1-32-11-10-27-19-8-7-15(35(25,30)31)12-21(19)34-24(27)26-22(28)18-13-17-16-5-3-2-4-14(16)6-9-20(17)33-23(18)29/h2-9,12-13H,10-11H2,1H3,(H2,25,30,31)/b26-24+
• InChIKey: UKBBNQQNNLPPBK-SHHOIMCASA-N
• XLogP: 3.00
• TPSA: 133.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide?

The IUPAC name of N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide (CID 4190272) is N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide.

What is the SMILES notation for N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide?

The canonical SMILES for N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide is COCCn1/c(=N\C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide?

The InChIKey is UKBBNQQNNLPPBK-SHHOIMCASA-N. The full InChI is InChI=1S/C24H19N3O6S2/c1-32-11-10-27-19-8-7-15(35(25,30)31)12-21(19)34-24(27)26-22(28)18-13-17-16-5-3-2-4-14(16)6-9-20(17)33-23(18)29/h2-9,12-13H,10-11H2,1H3,(H2,25,30,31)/b26-24+.

What are the key properties of N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide?

N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 4190272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).